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Compound Detail

CHEMBL519846

RO-0622
🧪 Phase III
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🧪 Phase III
[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@@H](F)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL519846
Name RO-0622
Phase Phase III
Structure Type MOL
InChI Key KTOLOIKYVCHRJW-XZMZPDFPSA-N

Known Names

Azvudine RO 0622 Ro-0622
4
Targets
13
Activities
3
Assay Types
16
PK Parameters
19
Publications
3
Known Names
1
Indications
3
Mechanisms

Molecular Properties

286.2
MW (Da)
-0.95
ALogP
8
HBA
3
HBD
159.4
PSA (Ų)
0.37
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Extended Properties

Molecular Formula C9H11FN6O4
MW 286.22
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.90

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Reverse transcriptase inhibitor INHIBITOR Reverse transcriptase ✓ ✓
Replicase polyprotein 1ab inhibitor INHIBITOR Replicase polyprotein 1ab ✓ ✓
Human immunodeficiency virus type 1 reverse transcriptase inhibitor INHIBITOR Human immunodeficiency virus type 1 reverse transcriptase ✓ ✓

Indications

Severe Acute Respiratory Syndrome

Activity Summary

EC50 11 meas. best 10.87
IC50 1 meas. best 9.58
Kd 1 meas. best 7.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 10.87 9.926 0.0 5
Unchecked
CHEMBL612545
 IC50 9.58 9.58 0.3 1
Hepatitis C virus
CHEMBL379
 EC50 7.62 7.62 24.0 1
Unchecked
CHEMBL612545
 Kd 7.06 7.06 87.0 1
Hepatitis B virus
CHEMBL613497
 EC50 6.92 6.745 120.0 4
Unchecked
CHEMBL612545
 EC50 5.92 5.92 1200.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 142.85 ng.hr.mL-1 Macaca mulatta
AUC 2169.83 ng.hr.mL-1 Macaca mulatta
AUC 28.43 ng.hr.mL-1 Macaca mulatta
AUC 71.33 ng.hr.mL-1 Macaca mulatta
Cmax 196.5 nM Macaca mulatta
Cmax 2068.3 nM Macaca mulatta
Cmax 2.1 nM Macaca mulatta
Cmax 4.07 nM Macaca mulatta
Cmax 6.5 nM Macaca mulatta
T1/2 133.15 hr Macaca mulatta
T1/2 112.4 hr Macaca mulatta
Tmax 1.0 hr Macaca mulatta
Tmax 1.0 hr Macaca mulatta
Tmax 6.0 hr Macaca mulatta
Tmax 6.0 hr Macaca mulatta
Tmax 7.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.0136 nM 10.87 Antiviral activity against JRFL pseudotyped HIV1 infected in human Hut/CCR5 cell... 32678592
Human immunodeficiency virus 1 EC50 = 0.063 nM 10.2 Antiviral activity against VSVG pseudotyped HIV1 infected in HEK293 cells preinc... 32678592
Unchecked IC50 = 0.262 nM 9.58 Antiviral activity against HIV 1 NL4-3 infected in human MT4 cells assessed as r... 33214842
Human immunodeficiency virus 1 EC50 = 0.3 nM 9.52 Antiviral activity against vesicular stomatitis virus G-pseudotyped Human immuno... 21745701
Human immunodeficiency virus 1 EC50 = 0.3 nM 9.52 Antiviral activity against HIV1 expressing VSV glycoprotein plasmid infected in ... 23570720
Human immunodeficiency virus 1 EC50 = 0.3 nM 9.52 Antiviral activity against HIV1 infected in human C8166 cells assessed as reduct... 29174810
Hepatitis C virus EC50 = 24.0 nM 7.62 Antiviral activity against HCV 1b infected in human 2209-23 cells by replicon as... 19341305
Unchecked Kd = 87.0 nM 7.06 Binding affinity to HIV1 Vif and CBFbeta-ELOB-ELOC complex (unknown origin) by C... 32678592
Hepatitis B virus EC50 = 120.0 nM 6.92 Antiviral activity against wild type Hepatitis B virus 25905540
Hepatitis B virus EC50 = 120.0 nM 6.92 Antiviral activity against wild type HBV infected in human HepG2.2.15 cells 29174810
Hepatitis B virus EC50 = 270.0 nM 6.57 Antiviral activity against lamivudine-resistant Hepatitis B virus 25905540
Hepatitis B virus EC50 = 270.0 nM 6.57 Antiviral activity against lamivudine-resistant HBV infected in human HepG2.2.15... 29174810
Unchecked EC50 = 1200.0 nM 5.92 Inhibition of HIV-1 RNA-dependent RNA polymerase 37229831

Literature References

PubMed DOI Target Context # Activities
32678592 10.1021/acs.jmedchem.0c00940 ADMET 19
32678592 10.1021/acs.jmedchem.0c00940 Human immunodeficiency virus 1 16
32678592 10.1021/acs.jmedchem.0c00940 Unchecked 11
32678592 10.1021/acs.jmedchem.0c00940 Virion infectivity factor 3
19341305 10.1021/jm801595c ADMET 2
33214842 10.1021/acsmedchemlett.0c00414 Unchecked 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
29174810 10.1016/j.ejmech.2017.11.028 Hepatitis B virus 2
25905540 10.1021/jm5012963 Hepatitis B virus 2
25905540 10.1021/jm5012963 Rattus norvegicus 2
29174810 10.1016/j.ejmech.2017.11.028 Human immunodeficiency virus 1 1
32678592 10.1021/acs.jmedchem.0c00940 HEK293 1
23570720 10.1016/j.ejmech.2013.02.042 Human immunodeficiency virus 1 1
32678592 10.1021/acs.jmedchem.0c00940 Homo sapiens 1
23570720 10.1016/j.ejmech.2013.02.042 MT2 1
21745701 10.1016/j.ejmech.2011.06.020 Human immunodeficiency virus 1 1
19341305 10.1021/jm801595c Hepatitis C virus 1
33214842 10.1021/acsmedchemlett.0c00414 MT4 1
37229831 10.1016/j.ejmech.2023.115503 Unchecked 1

Data from ChEMBL 36 via Core Engine